First‐principles prediction of a novel hexagonal phosphorene allotrope

Abstract

Phosphorus prefers three‐connected configurations due to its inequivalent sp 3 ‐hybridization. In the past year, many quasi two‐dimensional three‐connected networks were proposed as possible phosphorene allotropes. In this Letter, a new quasi two‐dimensional three‐connected network is proposed as a new potential phosphorene allotrope (Hex‐star). Based on first‐principles method calculations, the structure, stability and electronic properties of Hex‐star were systematically investigated. Our results indicate that Hex‐star is dynamically stable and it is a semiconductor with quasi‐direct band gap of 1.81 eV based on HSE06 method. Perspective top view (left) and Magen–David‐like orthographic top view (right) of Hex‐star phosphorene. magnified image (© 2016 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)